23-(4-tert-butylphenyl)-20-N,10,10,31,31-pentamethyl-20-N,26-N,26-N-triphenyl-17,23-diaza-1-boraoctacyclo[16.11.1.12,5.03,17.04,9.011,16.022,30.024,29]hentriaconta-2,4(9),5,7,11,13,15,18,20,22(30),24(29),25,27-tridecaene-20,26-diamine

C₆₁H₅₅BN₄ — CID 168795759

About 23-(4-tert-butylphenyl)-20-N,10,10,31,31-pentamethyl-20-N,26-N,26-N-triphenyl-17,23-diaza-1-boraoctacyclo[16.11.1.12,5.03,17.04,9.011,16.022,30.024,29]hentriaconta-2,4(9),5,7,11,13,15,18,20,22(30),24(29),25,27-tridecaene-20,26-diamine

23-(4-tert-butylphenyl)-20-N,10,10,31,31-pentamethyl-20-N,26-N,26-N-triphenyl-17,23-diaza-1-boraoctacyclo[16.11.1.12,5.03,17.04,9.011,16.022,30.024,29]hentriaconta-2,4(9),5,7,11,13,15,18,20,22(30),24(29),25,27-tridecaene-20,26-diamine (PubChem CID 168795759) has the molecular formula C₆₁H₅₅BN₄ and a molecular weight of 854.95 g/mol. Its IUPAC name is 23-(4-tert-butylphenyl)-20-N,10,10,31,31-pentamethyl-20-N,26-N,26-N-triphenyl-17,23-diaza-1-boraoctacyclo[16.11.1.12,5.03,17.04,9.011,16.022,30.024,29]hentriaconta-2,4(9),5,7,11,13,15,18,20,22(30),24(29),25,27-tridecaene-20,26-diamine.

Molecular Properties

• Compound Name: 23-(4-tert-butylphenyl)-20-N,10,10,31,31-pentamethyl-20-N,26-N,26-N-triphenyl-17,23-diaza-1-boraoctacyclo[16.11.1.12,5.03,17.04,9.011,16.022,30.024,29]hentriaconta-2,4(9),5,7,11,13,15,18,20,22(30),24(29),25,27-tridecaene-20,26-diamine
• PubChem CID: 168795759
• Molecular Formula: C₆₁H₅₅BN₄
• Molecular Weight: 854.95 g/mol
• Exact Mass: 854.45
• IUPAC Name: 23-(4-tert-butylphenyl)-20-N,10,10,31,31-pentamethyl-20-N,26-N,26-N-triphenyl-17,23-diaza-1-boraoctacyclo[16.11.1.12,5.03,17.04,9.011,16.022,30.024,29]hentriaconta-2,4(9),5,7,11,13,15,18,20,22(30),24(29),25,27-tridecaene-20,26-diamine
• SMILES: CN(c1ccccc1)c1cc2c3c(c1)N(c1ccc(C(C)(C)C)cc1)c1cc(N(c4ccccc4)c4ccccc4)ccc1B3C1=C3c4c(cccc4C(C)(C)c4ccccc4N32)C1(C)C
• InChI: InChI=1S/C61H55BN4/c1-59(2,3)40-31-33-44(34-32-40)65-52-37-45(64(42-23-14-10-15-24-42)43-25-16-11-17-26-43)35-36-50(52)62-56-53(65)38-46(63(8)41-21-12-9-13-22-41)39-54(56)66-51-30-19-18-27-47(51)60(4,5)48-28-20-29-49-55(48)57(66)58(62)61(49,6)7/h9-39H,1-8H3
• InChIKey: GTLYCDHOFIEMJM-UHFFFAOYSA-N
• XLogP: 14.65
• TPSA: 12.96 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	854.95
LogP ≤ 5	14.65
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 23-(4-tert-butylphenyl)-20-N,10,10,31,31-pentamethyl-20-N,26-N,26-N-triphenyl-17,23-diaza-1-boraoctacyclo[16.11.1.12,5.03,17.04,9.011,16.022,30.024,29]hentriaconta-2,4(9),5,7,11,13,15,18,20,22(30),24(29),25,27-tridecaene-20,26-diamine?

The IUPAC name of 23-(4-tert-butylphenyl)-20-N,10,10,31,31-pentamethyl-20-N,26-N,26-N-triphenyl-17,23-diaza-1-boraoctacyclo[16.11.1.12,5.03,17.04,9.011,16.022,30.024,29]hentriaconta-2,4(9),5,7,11,13,15,18,20,22(30),24(29),25,27-tridecaene-20,26-diamine (CID 168795759) is 23-(4-tert-butylphenyl)-20-N,10,10,31,31-pentamethyl-20-N,26-N,26-N-triphenyl-17,23-diaza-1-boraoctacyclo[16.11.1.12,5.03,17.04,9.011,16.022,30.024,29]hentriaconta-2,4(9),5,7,11,13,15,18,20,22(30),24(29),25,27-tridecaene-20,26-diamine.

What is the SMILES notation for 23-(4-tert-butylphenyl)-20-N,10,10,31,31-pentamethyl-20-N,26-N,26-N-triphenyl-17,23-diaza-1-boraoctacyclo[16.11.1.12,5.03,17.04,9.011,16.022,30.024,29]hentriaconta-2,4(9),5,7,11,13,15,18,20,22(30),24(29),25,27-tridecaene-20,26-diamine?

The canonical SMILES for 23-(4-tert-butylphenyl)-20-N,10,10,31,31-pentamethyl-20-N,26-N,26-N-triphenyl-17,23-diaza-1-boraoctacyclo[16.11.1.12,5.03,17.04,9.011,16.022,30.024,29]hentriaconta-2,4(9),5,7,11,13,15,18,20,22(30),24(29),25,27-tridecaene-20,26-diamine is CN(c1ccccc1)c1cc2c3c(c1)N(c1ccc(C(C)(C)C)cc1)c1cc(N(c4ccccc4)c4ccccc4)ccc1B3C1=C3c4c(cccc4C(C)(C)c4ccccc4N32)C1(C)C.

What is the InChIKey of 23-(4-tert-butylphenyl)-20-N,10,10,31,31-pentamethyl-20-N,26-N,26-N-triphenyl-17,23-diaza-1-boraoctacyclo[16.11.1.12,5.03,17.04,9.011,16.022,30.024,29]hentriaconta-2,4(9),5,7,11,13,15,18,20,22(30),24(29),25,27-tridecaene-20,26-diamine?

The InChIKey is GTLYCDHOFIEMJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C61H55BN4/c1-59(2,3)40-31-33-44(34-32-40)65-52-37-45(64(42-23-14-10-15-24-42)43-25-16-11-17-26-43)35-36-50(52)62-56-53(65)38-46(63(8)41-21-12-9-13-22-41)39-54(56)66-51-30-19-18-27-47(51)60(4,5)48-28-20-29-49-55(48)57(66)58(62)61(49,6)7/h9-39H,1-8H3.

What are the key properties of 23-(4-tert-butylphenyl)-20-N,10,10,31,31-pentamethyl-20-N,26-N,26-N-triphenyl-17,23-diaza-1-boraoctacyclo[16.11.1.12,5.03,17.04,9.011,16.022,30.024,29]hentriaconta-2,4(9),5,7,11,13,15,18,20,22(30),24(29),25,27-tridecaene-20,26-diamine?

23-(4-tert-butylphenyl)-20-N,10,10,31,31-pentamethyl-20-N,26-N,26-N-triphenyl-17,23-diaza-1-boraoctacyclo[16.11.1.12,5.03,17.04,9.011,16.022,30.024,29]hentriaconta-2,4(9),5,7,11,13,15,18,20,22(30),24(29),25,27-tridecaene-20,26-diamine has a molecular weight of 854.95 g/mol, XLogP of 14.65, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 23-(4-tert-butylphenyl)-20-N,10,10,31,31-pentamethyl-20-N,26-N,26-N-triphenyl-17,23-diaza-1-boraoctacyclo[16.11.1.12,5.03,17.04,9.011,16.022,30.024,29]hentriaconta-2,4(9),5,7,11,13,15,18,20,22(30),24(29),25,27-tridecaene-20,26-diamine is sourced from PubChem (CID 168795759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 168795759 — identifiers, structure, computed properties (public domain)

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